N-(2-acetamidophenyl)-2-{methyl[2-(oxan-2-yl)ethyl]amino}acetamide

• ChemBase ID: 854137
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(Nc1c(NC(=O)C)cccc1)CN(CCC1OCCCC1)C
• Canonical SMILES: CN(CC(=O)Nc1ccccc1NC(=O)C)CCC1CCCCO1
• InChI: InChI=1S/C18H27N3O3/c1-14(22)19-16-8-3-4-9-17(16)20-18(23)13-21(2)11-10-15-7-5-6-12-24-15/h3-4,8-9,15H,5-7,10-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: DYRODKRBVOSORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidophenyl)-2-{methyl[2-(oxan-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(2-acetamidophenyl)-2-{methyl[2-(oxan-2-yl)ethyl]amino}acetamide
• Synonyms: N-[2-(acetylamino)phenyl]-2-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.32249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65895385
• LogD (pH = 7.4): 0.94781834
• Log P: 1.2632824
• Molar Refractivity: 96.9341 cm^3
• Polarizability: 36.3145 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7